MgU2(SiO9)2

Alexandria ALEX

Alex-ID: agm005285745 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

MgU2(SiO9)2

Alex-ID

agm005285745

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

347.53

Å³

晶胞参数 a

8.0681

晶胞参数 b

8.0681

晶胞参数 c

6.8675

α 角

80.18

β 角

80.18

γ 角

52.36

组成

元素组成（原子分数）

组成信息

化学式

MgU2(SiO9)2

1.00 · 4.3%

2.00 · 8.7%

18.00 · 78.3%

能量与稳定性

凸包上方能量

0.2080

eV/atom

形成能

-2.2940

eV/atom

校正后总能量

-177.0272

原始总能量

-164.3859

电子结构

间接带隙

0.1652

直接带隙

0.1747

费米能级态密度

3.1105

总磁矩

2.1015

μB

其他信息

原型 ID

AB2C2D18_10_spg12

分解产物

Mg2SiO4 Si6O13 MgO8 UO3

计算时间

2023-05-09 17:56:16.802213

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285745).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005285745
data_agm005285745
_cell_length_a     8.06808
_cell_length_b     8.06808
_cell_length_c     6.86748
_cell_angle_alpha  80.17811
_cell_angle_beta   80.17811
_cell_angle_gamma  52.35876
_cell_volume       347.52787
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  U1 U 0.75561 0.75561 0.35521 1.00000
  U2 U 0.24439 0.24439 0.64479 1.00000
  Si1 Si 0.20933 0.20933 0.19623 1.00000
  Si2 Si 0.79067 0.79067 0.80377 1.00000
  O1 O 0.51263 0.51263 0.74496 1.00000
  O2 O 0.48737 0.48737 0.25504 1.00000
  O3 O 0.88513 0.88513 0.26210 1.00000
  O4 O 0.11487 0.11487 0.73790 1.00000
  O5 O 0.41118 0.06093 0.33039 1.00000
  O6 O 0.58882 0.93907 0.66961 1.00000
  O7 O 0.93907 0.58882 0.66961 1.00000
  O8 O 0.06093 0.41118 0.33039 1.00000
  O9 O 0.73661 0.73661 0.03671 1.00000
  O10 O 0.26339 0.26339 0.96329 1.00000
  O11 O 0.89721 0.89721 0.84855 1.00000
  O12 O 0.10279 0.10279 0.15145 1.00000
  O13 O 0.62971 0.62971 0.43129 1.00000
  O14 O 0.37029 0.37029 0.56871 1.00000
  O15 O 0.68745 0.37877 0.82387 1.00000
  O16 O 0.31255 0.62123 0.17613 1.00000
  O17 O 0.62123 0.31255 0.17613 1.00000
  O18 O 0.37877 0.68745 0.82387 1.00000

获取直接链接